ACCESSION: MSBNK-Antwerp_Univ-AN114625
RECORD_TITLE: Mono(2-ethyl-5-oxohexyl)phthalate; LC-ESI-QTOF; MS2; CE: 5eV; R=7000; [M-H]-
DATE: 2021.08.06
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1146
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-5-oxohexyl)phthalate
CH$NAME: 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀O₅
CH$EXACT_MASS: 292.1311
CH$SMILES: CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)
CH$LINK: CAS 40321-98-0
CH$LINK: CHEBI 132606
CH$LINK: PUBCHEM CID:119096
CH$LINK: INCHIKEY HCWNFKHKKHNSSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106412
CH$LINK: COMPTOX DTXSID00865994

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1497
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.670 min

MS$FOCUSED_ION: BASE_PEAK 291.1253
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1238
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 215127.94
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-006x-0930000000-4894e848b6b9a0e8696c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.035 C3H5O- 1 57.0346 6.49
  59.0151 C2H3O2- 1 59.0139 21.36
  71.0507 C4H7O- 1 71.0502 6.12
  77.0404 C6H5- 1 77.0397 8.85
  99.0815 C6H11O- 1 99.0815 -0.15
  113.0976 C7H13O- 1 113.0972 3.64
  115.1125 C7H15O- 1 115.1128 -2.96
  119.0508 C8H7O- 1 119.0502 5.05
  121.0301 C7H5O2- 1 121.0295 4.93
  122.0346 C7H6O2- 1 122.0373 -22.6
  123.0832 C8H11O- 1 123.0815 13.23
  125.0984 C8H13O- 1 125.0972 9.42
  127.0741 C7H11O2- 1 127.0765 -18.76
  143.1084 C8H15O2- 1 143.1078 4.57
  147.0089 C8H3O3- 1 147.0088 0.83
  165.0177 C8H5O4- 1 165.0193 -9.77
  199.1132 C14H15O- 1 199.1128 1.62
  205.1243 C13H17O2- 1 205.1234 4.55
  247.1349 C15H19O3- 1 247.134 3.75
  291.1248 C16H19O5- 1 291.1238 3.59
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.035 641.2 10
  59.0151 692.5 11
  71.0507 1497 24
  77.0404 5434 90
  99.0815 891.4 14
  113.0976 3764.1 62
  115.1125 646 10
  119.0508 3189.4 52
  121.0301 57659.4 956
  122.0346 300.5 4
  123.0832 200.8 3
  125.0984 863.1 14
  127.0741 228 3
  143.1084 60223.6 999
  147.0089 685.5 11
  165.0177 325.9 5
  199.1132 264.7 4
  205.1243 440.9 7
  247.1349 1521.2 25
  291.1248 47737.8 791
//